3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide

C16H21FN4O — CID 120503327

IUPAC3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
SMILESCc1nccn1-c1ccc(CNC(=O)C(C)C(C)N)cc1F
InChIInChI=1S/C16H21FN4O/c1-10(11(2)18)16(22)20-9-13-4-5-15(14(17)8-13)21-7-6-19-12(21)3/h4-8,10-11H,9,18H2,1-3H3,(H,20,22)
InChIKeyMVXJMMTWJOVCNF-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.92
Rot. Bonds5

About 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide

3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide (PubChem CID 120503327) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
PubChem CID120503327
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide
SMILESCc1nccn1-c1ccc(CNC(=O)C(C)C(C)N)cc1F
InChIInChI=1S/C16H21FN4O/c1-10(11(2)18)16(22)20-9-13-4-5-15(14(17)8-13)21-7-6-19-12(21)3/h4-8,10-11H,9,18H2,1-3H3,(H,20,22)
InChIKeyMVXJMMTWJOVCNF-UHFFFAOYSA-N
XLogP1.92
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505315
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119863331
1-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863330
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methylpropoxy)propanamide
CID 47738765
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)urea
CID 47768392
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-(4-sulfamoylphenyl)acetamide
CID 56512613
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-hydroxypentyl)urea
CID 111338279
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 55133745
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 71885785
4-fluoro-N-[2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 47933313
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-hydroxynaphthalene-2-carboxamide
CID 60584922

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide?
The IUPAC name of 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide (CID 120503327) is 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide?
The canonical SMILES for 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide is Cc1nccn1-c1ccc(CNC(=O)C(C)C(C)N)cc1F.
What is the InChIKey of 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide?
The InChIKey is MVXJMMTWJOVCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-10(11(2)18)16(22)20-9-13-4-5-15(14(17)8-13)21-7-6-19-12(21)3/h4-8,10-11H,9,18H2,1-3H3,(H,20,22).
What are the key properties of 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide?
3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide has a molecular weight of 304.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methylbutanamide is sourced from PubChem (CID 120503327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).